prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H16N2O2S — CID 3500644

IUPACprop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-3-9-19-14(18)12-10(2)16-15(20)17-13(12)11-7-5-4-6-8-11/h3-8,13H,1,9H2,2H3,(H2,16,17,20)
InChIKeyBTYCWDQBPUJMJM-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.21
Rot. Bonds4

About prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3500644) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3500644
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Nameprop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-3-9-19-14(18)12-10(2)16-15(20)17-13(12)11-7-5-4-6-8-11/h3-8,13H,1,9H2,2H3,(H2,16,17,20)
InChIKeyBTYCWDQBPUJMJM-UHFFFAOYSA-N
XLogP2.21
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Monastrol
CID 794323
Ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2737412
Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Ethyl 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2787683
(+-)-Monastrol
CID 2987927
Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
Methyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 650850
Ethyl 4-(4-bromophenyl)-2-hydroxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 602917
Ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 602918
Benzyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 563608
Methyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296188
Ethyl 3-acetyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2768148

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3500644) is prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1.
What is the InChIKey of prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BTYCWDQBPUJMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-9-19-14(18)12-10(2)16-15(20)17-13(12)11-7-5-4-6-8-11/h3-8,13H,1,9H2,2H3,(H2,16,17,20).
What are the key properties of prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3500644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).